| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3629306
Max Phase: Preclinical
Molecular Formula: C36H27N5O3
Molecular Weight: 577.64
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc(-c2ccc(Cn3cnc4c(NCc5cccc6ccccc56)nc(Oc5ccc6c(c5)OCO6)nc43)cc2)cc1
Standard InChI: InChI=1S/C36H27N5O3/c1-2-7-25(8-3-1)26-15-13-24(14-16-26)21-41-22-38-33-34(37-20-28-11-6-10-27-9-4-5-12-30(27)28)39-36(40-35(33)41)44-29-17-18-31-32(19-29)43-23-42-31/h1-19,22H,20-21,23H2,(H,37,39,40)
Standard InChI Key: XQRISEJXNRZOMM-UHFFFAOYSA-N
Associated Targets(non-human)
ADP-ribosylation factor GTPase-activating protein 1 175 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 577.64 | Molecular Weight (Monoisotopic): 577.2114 | AlogP: 7.83 | #Rotatable Bonds: 8 |
| Polar Surface Area: 83.32 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 2.84 | CX LogP: 7.88 | CX LogD: 7.88 |
| Aromatic Rings: 7 | Heavy Atoms: 44 | QED Weighted: 0.20 | Np Likeness Score: -0.77 |
References
| 1. Singh MK, Gao H, Sun W, Song Z, Schmalzigaug R, Premont RT, Zhang Q.. (2015) Structure-activity relationship studies of QS11, a small molecule Wnt synergistic agonist., 25 (21): [PMID:26152429] [10.1016/j.bmcl.2015.06.062] |
Source
Source(1):